Knowledge Based Systems: A Critical Survey of Major Concepts, Issues, and Techniques

This Working Paper Series entry presents a detailed survey of knowledge based systems. After being in a relatively dormant state for many years, only recently is Artificial Intelligence (AI) - that branch of computer science that attempts to have machines emulate intelligent behavior - accomplishing practical results. Most of these results can be attributed to the design and use of Knowledge-Based Systems, KBSs (or ecpert systems) - problem solving computer programs that can reach a level of performance comparable to that of a human expert in some specialized problem domain. These systems can act as a consultant for various requirements like medical diagnosis, military threat analysis, project risk assessment, etc. These systems possess knowledge to enable them to make intelligent desisions. They are, however, not meant to replace the human specialists in any particular domain. A critical survey of recent work in interactive KBSs is reported. A case study (MYCIN) of a KBS, a list of existing KBSs, and an introduction to the Japanese Fifth Generation Computer Project are provided as appendices. Finally, an extensive set of KBS-related references is provided at the end of the report

Computer Aided Synthesis Prediction to Enable Augmented Chemical Discovery and Chemical Space Exploration

The drug-like chemical space is estimated to be 10 to the power of 60 molecules, and the largest generated database (GDB) obtained by the Reymond group is 165 billion molecules with up to 17 heavy atoms. Furthermore, deep learning techniques to explore regions of chemical space are becoming more popular. However, the key to realizing the generated structures experimentally lies in chemical synthesis. The application of which was previously limited to manual planning or slow computer assisted synthesis planning (CASP) models. Despite the 60-year history of CASP few synthesis planning tools have been open-sourced to the community. In this thesis I co-led the development of and investigated one of the only fully open-source synthesis planning tools called AiZynthFinder, trained on both public and proprietary datasets consisting of up to 17.5 million reactions. This enables synthesis guided exploration of the chemical space in a high throughput manner, to bridge the gap between compound generation and experimental realisation. I firstly investigate both public and proprietary reaction data, and their influence on route finding capability. Furthermore, I develop metrics for assessment of retrosynthetic prediction, single-step retrosynthesis models, and automated template extraction workflows. This is supplemented by a comparison of the underlying datasets and their corresponding models. Given the prevalence of ring systems in the GDB and wider medicinal chemistry domain, I developed ‘Ring Breaker’ - a data-driven approach to enable the prediction of ring-forming reactions. I demonstrate its utility on frequently found and unprecedented ring systems, in agreement with literature syntheses. Additionally, I highlight its potential for incorporation into CASP tools, and outline methodological improvements that result in the improvement of route-finding capability. To tackle the challenge of model throughput, I report a machine learning (ML) based classifier called the retrosynthetic accessibility score (RAscore), to assess the likelihood of finding a synthetic route using AiZynthFinder. The RAscore computes at least 4,500 times faster than AiZynthFinder. Thus, opens the possibility of pre-screening millions of virtual molecules from enumerated databases or generative models for synthesis informed compound prioritization. Finally, I combine chemical library visualization with synthetic route prediction to facilitate experimental engagement with synthetic chemists. I enable the navigation of chemical property space by using interactive visualization to deliver associated synthetic data as endpoints. This aids in the prioritization of compounds. The ability to view synthetic route information alongside structural descriptors facilitates a feedback mechanism for the improvement of CASP tools and enables rapid hypothesis testing. I demonstrate the workflow as applied to the GDB databases to augment compound prioritization and synthetic route design

Simulation Intelligence: Towards a New Generation of Scientific Methods

The original "Seven Motifs" set forth a roadmap of essential methods for the field of scientific computing, where a motif is an algorithmic method that captures a pattern of computation and data movement. We present the "Nine Motifs of Simulation Intelligence", a roadmap for the development and integration of the essential algorithms necessary for a merger of scientific computing, scientific simulation, and artificial intelligence. We call this merger simulation intelligence (SI), for short. We argue the motifs of simulation intelligence are interconnected and interdependent, much like the components within the layers of an operating system. Using this metaphor, we explore the nature of each layer of the simulation intelligence operating system stack (SI-stack) and the motifs therein: (1) Multi-physics and multi-scale modeling; (2) Surrogate modeling and emulation; (3) Simulation-based inference; (4) Causal modeling and inference; (5) Agent-based modeling; (6) Probabilistic programming; (7) Differentiable programming; (8) Open-ended optimization; (9) Machine programming. We believe coordinated efforts between motifs offers immense opportunity to accelerate scientific discovery, from solving inverse problems in synthetic biology and climate science, to directing nuclear energy experiments and predicting emergent behavior in socioeconomic settings. We elaborate on each layer of the SI-stack, detailing the state-of-art methods, presenting examples to highlight challenges and opportunities, and advocating for specific ways to advance the motifs and the synergies from their combinations. Advancing and integrating these technologies can enable a robust and efficient hypothesis-simulation-analysis type of scientific method, which we introduce with several use-cases for human-machine teaming and automated science

Knowledge representation and text mining in biomedical, healthcare, and political domains

Knowledge representation and text mining can be employed to discover new knowledge and develop services by using the massive amounts of text gathered by modern information systems. The applied methods should take into account the domain-specific nature of knowledge. This thesis explores knowledge representation and text mining in three application domains. Biomolecular events can be described very precisely and concisely with appropriate representation schemes. Protein–protein interactions are commonly modelled in biological databases as binary relationships, whereas the complex relationships used in text mining are rich in information. The experimental results of this thesis show that complex relationships can be reduced to binary relationships and that it is possible to reconstruct complex relationships from mixtures of linguistically similar relationships. This encourages the extraction of complex relationships from the scientific literature even if binary relationships are required by the application at hand. The experimental results on cross-validation schemes for pair-input data help to understand how existing knowledge regarding dependent instances (such those concerning protein–protein pairs) can be leveraged to improve the generalisation performance estimates of learned models. Healthcare documents and news articles contain knowledge that is more difficult to model than biomolecular events and tend to have larger vocabularies than biomedical scientific articles. This thesis describes an ontology that models patient education documents and their content in order to improve the availability and quality of such documents. The experimental results of this thesis also show that the Recall-Oriented Understudy for Gisting Evaluation measures are a viable option for the automatic evaluation of textual patient record summarisation methods and that the area under the receiver operating characteristic curve can be used in a large-scale sentiment analysis. The sentiment analysis of Reuters news corpora suggests that the Western mainstream media portrays China negatively in politics-related articles but not in general, which provides new evidence to consider in the debate over the image of China in the Western media

Machine learning techniques implementation in power optimization, data processing, and bio-medical applications

The rapid progress and development in machine-learning algorithms becomes a key factor in determining the future of humanity. These algorithms and techniques were utilized to solve a wide spectrum of problems extended from data mining and knowledge discovery to unsupervised learning and optimization. This dissertation consists of two study areas. The first area investigates the use of reinforcement learning and adaptive critic design algorithms in the field of power grid control. The second area in this dissertation, consisting of three papers, focuses on developing and applying clustering algorithms on biomedical data. The first paper presents a novel modelling approach for demand side management of electric water heaters using Q-learning and action-dependent heuristic dynamic programming. The implemented approaches provide an efficient load management mechanism that reduces the overall power cost and smooths grid load profile. The second paper implements an ensemble statistical and subspace-clustering model for analyzing the heterogeneous data of the autism spectrum disorder. The paper implements a novel k-dimensional algorithm that shows efficiency in handling heterogeneous dataset. The third paper provides a unified learning model for clustering neuroimaging data to identify the potential risk factors for suboptimal brain aging. In the last paper, clustering and clustering validation indices are utilized to identify the groups of compounds that are responsible for plant uptake and contaminant transportation from roots to plants edible parts --Abstract, page iv

Logic Programming: Context, Character and Development

Logic programming has been attracting increasing interest in recent years. Its first realisation in the form of PROLOG demonstrated concretely that Kowalski's view of computation as controlled deduction could be implemented with tolerable efficiency, even on existing computer architectures. Since that time logic programming research has intensified. The majority of computing professionals have remained unaware of the developments, however, and for some the announcement that PROLOG had been selected as the core language for the Japanese 'Fifth Generation' project came as a total surprise. This thesis aims to describe the context, character and development of logic programming. It explains why a radical departure from existing software practices needs to be seriously discussed; it identifies the characteristic features of logic programming, and the practical realisation of these features in current logic programming systems; and it outlines the programming methodology which is proposed for logic programming. The problems and limitations of existing logic programming systems are described and some proposals for development are discussed. The thesis is in three parts. Part One traces the development of programming since the early days of computing. It shows how the problems of software complexity which were addressed by the 'structured programming' school have not been overcome: the software crisis remains severe and seems to require fundamental changes in software practice for its solution. Part Two describes the foundations of logic programming in the procedural interpretation of Horn clauses. Fundamental to logic programming is shown to be the separation of the logic of an algorithm from its control. At present, however, both the logic and the control aspects of logic programming present problems; the first in terms of the extent of the language which is used, and the second in terms of the control strategy which should be applied in order to produce solutions. These problems are described and various proposals, including some which have been incorporated into implemented systems, are described. Part Three discusses the software development methodology which is proposed for logic programming. Some of the experience of practical applications is related. Logic programming is considered in the aspects of its potential for parallel execution and in its relationship to functional programming, and some possible criticisms of the problem-solving potential of logic are described. The conclusion is that although logic programming inevitably has some problems which are yet to be solved, it seems to offer answers to several issues which are at the heart of the software crisis. The potential contribution of logic programming towards the development of software should be substantial

A Human Operator Model for Medical Device Interaction Using Behavior-Based Hybrid Automata

This paper describes the design and implementation of a control-theoretic model that can be used to model both the discrete and continuous behavior of a human operator. The human operator model can be used to compare different device user interfaces in terms of human performance. The implemented human operator model combines an ON–OFF control model and a behavior-based hybrid automaton with three controllers. The controllers, defined as continuous, discrete, and fine-tuning behavior, simulate the user’s conceptual model of the user interface. The device model used is that of a commercial syringe pump with chevron keys, described as a formal specification. Results of the human operator model simulation were generated for 20 different numbers obtained from syringe pump log files. The simulation results werecompared over 33 trials to a lab study employing a device based on the formal specification. The result of the simulation shows a significant similarity to the result of the lab study for all the numbers used

Decision Support Systems

Decision support systems (DSS) have evolved over the past four decades from theoretical concepts into real world computerized applications. DSS architecture contains three key components: knowledge base, computerized model, and user interface. DSS simulate cognitive decision-making functions of humans based on artificial intelligence methodologies (including expert systems, data mining, machine learning, connectionism, logistical reasoning, etc.) in order to perform decision support functions. The applications of DSS cover many domains, ranging from aviation monitoring, transportation safety, clinical diagnosis, weather forecast, business management to internet search strategy. By combining knowledge bases with inference rules, DSS are able to provide suggestions to end users to improve decisions and outcomes. This book is written as a textbook so that it can be used in formal courses examining decision support systems. It may be used by both undergraduate and graduate students from diverse computer-related fields. It will also be of value to established professionals as a text for self-study or for reference